5-amino-3-propan-2-yl-3,6-dihydrotriazolo[4,5-d]pyrimidin-3-ium-7-one

C7H11N6O+ — CID 163866310

IUPAC5-amino-3-propan-2-yl-3,6-dihydrotriazolo[4,5-d]pyrimidin-3-ium-7-one
SMILESCC(C)[NH+]1N=Nc2c1nc(N)[nH]c2=O
InChIInChI=1S/C7H10N6O/c1-3(2)13-5-4(11-12-13)6(14)10-7(8)9-5/h3H,1-2H3,(H3,8,9,10,14)/p+1
InChIKeyPGXRGCRWNRYZMY-UHFFFAOYSA-O
MW195.21 g/mol
LogP-0.71
Rot. Bonds1

About 5-amino-3-propan-2-yl-3,6-dihydrotriazolo[4,5-d]pyrimidin-3-ium-7-one

5-amino-3-propan-2-yl-3,6-dihydrotriazolo[4,5-d]pyrimidin-3-ium-7-one (PubChem CID 163866310) has the molecular formula C7H11N6O+ and a molecular weight of 195.21 g/mol. Its IUPAC name is 5-amino-3-propan-2-yl-3,6-dihydrotriazolo[4,5-d]pyrimidin-3-ium-7-one.

Molecular Properties

Compound Name5-amino-3-propan-2-yl-3,6-dihydrotriazolo[4,5-d]pyrimidin-3-ium-7-one
PubChem CID163866310
Molecular FormulaC7H11N6O+
Molecular Weight195.21 g/mol
Exact Mass195.10
IUPAC Name5-amino-3-propan-2-yl-3,6-dihydrotriazolo[4,5-d]pyrimidin-3-ium-7-one
SMILESCC(C)[NH+]1N=Nc2c1nc(N)[nH]c2=O
InChIInChI=1S/C7H10N6O/c1-3(2)13-5-4(11-12-13)6(14)10-7(8)9-5/h3H,1-2H3,(H3,8,9,10,14)/p+1
InChIKeyPGXRGCRWNRYZMY-UHFFFAOYSA-O
XLogP-0.71
TPSA100.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.21
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-6-methyl-3,7-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 161411799
2,4-diamino-5-(3-methylbutyl)-1H-pyrimidin-6-one
CID 135493668
2,4-diamino-5-pentan-2-yl-1H-pyrimidin-6-one
CID 135491160
2-amino-6-methyl-7,8-dihydro-3H-pteridin-4-one
CID 135420615
2-amino-5-chloro-4-methyl-1H-pyrimidin-6-one
CID 135905258
2-amino-7-propan-2-yl-1H-purin-6-one
CID 135618536
(2S)-2-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoate
CID 135832719
2-amino-7-propan-2-yl-3H-pyrido[2,3-d]pyrimidin-4-one
CID 137292829
2,5-diamino-4-methoxy-1H-pyrimidin-6-one
CID 118167344
2-amino-9-(1-methoxyethyl)-1H-purin-6-one
CID 135996340
methyl (2R)-2-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoate
CID 135659068
2-amino-7-tert-butyl-3,7-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 139393567

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-propan-2-yl-3,6-dihydrotriazolo[4,5-d]pyrimidin-3-ium-7-one?
The IUPAC name of 5-amino-3-propan-2-yl-3,6-dihydrotriazolo[4,5-d]pyrimidin-3-ium-7-one (CID 163866310) is 5-amino-3-propan-2-yl-3,6-dihydrotriazolo[4,5-d]pyrimidin-3-ium-7-one.
What is the SMILES notation for 5-amino-3-propan-2-yl-3,6-dihydrotriazolo[4,5-d]pyrimidin-3-ium-7-one?
The canonical SMILES for 5-amino-3-propan-2-yl-3,6-dihydrotriazolo[4,5-d]pyrimidin-3-ium-7-one is CC(C)[NH+]1N=Nc2c1nc(N)[nH]c2=O.
What is the InChIKey of 5-amino-3-propan-2-yl-3,6-dihydrotriazolo[4,5-d]pyrimidin-3-ium-7-one?
The InChIKey is PGXRGCRWNRYZMY-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H10N6O/c1-3(2)13-5-4(11-12-13)6(14)10-7(8)9-5/h3H,1-2H3,(H3,8,9,10,14)/p+1.
What are the key properties of 5-amino-3-propan-2-yl-3,6-dihydrotriazolo[4,5-d]pyrimidin-3-ium-7-one?
5-amino-3-propan-2-yl-3,6-dihydrotriazolo[4,5-d]pyrimidin-3-ium-7-one has a molecular weight of 195.21 g/mol, XLogP of -0.71, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-propan-2-yl-3,6-dihydrotriazolo[4,5-d]pyrimidin-3-ium-7-one is sourced from PubChem (CID 163866310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).